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Summary Geometry Related PDB entries

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Summary

Name:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H22 F3 N5 O
Formal charge:	0
Formula weight:	417.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	3-methyl-~{N}-[(1~{R})-1-(5-methyl-1~{H}-pyrazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
InChI	InChI	1.03	InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKey	InChI	1.03	YRNNMQCLHYNIHR-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
SMILES	CACTVS	3.385	C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc(C)[nH]n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n[nH]1)C(C)NC(=O)c2c(c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C

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